Phonon dispersions in random alloys: a method based on special quasi-random structure force constants

Abstract

In an attempt to obtain reliable first-principles phonon dispersions of random alloys, we have developed a method to calculate the dynamical matrix, with respect to the wavevector space of the ideal lattice, by averaging over the force constants of a special quasi-random structure. Without additional approximations beyond standard density functional theory, the present scheme takes into account the local atomic position relaxations, the composition disorder, and the force constant disorder in a random alloy. Numerical results are presented for disordered Cu(3)Au, FePd, and NiPd and good agreement between the calculations and the inelastic neutron scattering data is observed.